CID 45799

63977-53-7

Structural Information

Molecular Formula

C₁₁H₁₈NO

SMILES

CC1=C(C(=C(C=C1)[N+](C)(C)C)C)O

InChI

InChI=1S/C11H17NO/c1-8-6-7-10(12(3,4)5)9(2)11(8)13/h6-7H,1-5H3/p+1

InChIKey

NAQWFRFTVLSDCV-UHFFFAOYSA-O

Compound name

(3-hydroxy-2,4-dimethylphenyl)-trimethylazanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 180.13884 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	181.146116	136.4
[M+Na]+	203.128058	145.3
[M-H]-	179.131564	141.3
[M+NH4]+	198.172663	157.2
[M+K]+	219.101998	138.2
[M+H-H2O]+	163.136100	134.5
[M+HCOO]-	225.137041	159.6
[M+CH3COO]-	239.152691	181.2
[M+Na-2H]-	201.113506	145.1
[M]+	180.13829142	136.7
[M]-	180.13938858	136.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.